CID 131751070

5-deoxydiplosporin

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCC1CCC2=C(C1)C(=O)C(=CO2)CO

InChI

InChI=1S/C12H16O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h7-8,13H,2-6H2,1H3

InChIKey

CVHITWPBDVBDIQ-UHFFFAOYSA-N

Compound name

6-ethyl-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.10994 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	209.117216	143.1
[M+Na]+	231.099158	151.3
[M-H]-	207.102664	147.1
[M+NH4]+	226.143763	161.7
[M+K]+	247.073098	149.4
[M+H-H2O]+	191.107200	137.5
[M+HCOO]-	253.108141	162.1
[M+CH3COO]-	267.123791	184.8
[M+Na-2H]-	229.084606	149.4
[M]+	208.10939142	143.6
[M]-	208.11048858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe